4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C25H22BrN3O2 — CID 17380036

IUPAC4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H22BrN3O2/c1-18-24(25(30)29(28(18)2)22-6-4-3-5-7-22)27-16-19-10-14-23(15-11-19)31-17-20-8-12-21(26)13-9-20/h3-16H,17H2,1-2H3/b27-16+
InChIKeyIRIYAJVQBKTATK-JVWAILMASA-N
MW476.37 g/mol
LogP5.58
Rot. Bonds6

About 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 17380036) has the molecular formula C25H22BrN3O2 and a molecular weight of 476.37 g/mol. Its IUPAC name is 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID17380036
Molecular FormulaC25H22BrN3O2
Molecular Weight476.37 g/mol
Exact Mass475.09
IUPAC Name4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H22BrN3O2/c1-18-24(25(30)29(28(18)2)22-6-4-3-5-7-22)27-16-19-10-14-23(15-11-19)31-17-20-8-12-21(26)13-9-20/h3-16H,17H2,1-2H3/b27-16+
InChIKeyIRIYAJVQBKTATK-JVWAILMASA-N
XLogP5.58
TPSA48.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 92664419
4-[(3-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1098360
4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 56689092
1-[4-[(4-bromophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126217743
4-[[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3871120
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 768004
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
1,5-dimethyl-4-[[5-(2-methylphenyl)furan-2-yl]methylideneamino]-2-phenylpyrazol-3-one
CID 1180684
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate
CID 139070005
1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126217206
4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 545014

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 17380036) is 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is IRIYAJVQBKTATK-JVWAILMASA-N. The full InChI is InChI=1S/C25H22BrN3O2/c1-18-24(25(30)29(28(18)2)22-6-4-3-5-7-22)27-16-19-10-14-23(15-11-19)31-17-20-8-12-21(26)13-9-20/h3-16H,17H2,1-2H3/b27-16+.
What are the key properties of 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 476.37 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 17380036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).